PC-Compounds ::= { { id { id cid 60160180 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 23, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 17, 47, 18, 48, 21, 22, 23, 24, 25, 51, 26, 52, 33, 55, 34, 56, 12, 13, 17, 41, 14, 18, 42, 15, 19, 23, 16, 20, 24, 18, 22, 43, 17, 21, 44, 45, 46, 21, 25, 22, 26, 27, 28, 29, 30, 29, 31, 30, 32, 33, 34, 35, 49, 36, 50, 37, 38, 37, 39, 38, 40, 53, 54, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 17, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 18, bottom 14, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 19, bottom 15, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 20, bottom 16, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 22, bottom 18, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 21, bottom 17, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 11, bottom 16, below 45, parity any, type tetrahedral }, tetrahedral { center 18, above 2, top 12, bottom 15, below 46, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -7823, 10, -4 }, { 7833, 10, -4 }, { 2541, 10, -4 }, { -2537, 10, -4 }, { -32248, 10, -4 }, { 32245, 10, -4 }, { -2428, 10, -3 }, { 24285, 10, -4 }, { -46844, 10, -4 }, { 46845, 10, -4 }, { 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{ { 17568, 10, -4 }, { 17636, 10, -4 }, { -16189, 10, -4 }, { -16155, 10, -4 }, { 25854, 10, -4 }, { 25853, 10, -4 }, { -20984, 10, -4 }, { -20947, 10, -4 }, { -29621, 10, -4 }, { -29598, 10, -4 }, { 21564, 10, -4 }, { 21575, 10, -4 }, { 9602, 10, -4 }, { 9604, 10, -4 }, { 6606, 10, -4 }, { 6579, 10, -4 }, { 19178, 10, -4 }, { 19214, 10, -4 }, { -2502, 10, -4 }, { -2482, 10, -4 }, { -5193, 10, -4 }, { -5163, 10, -4 }, { 14324, 10, -4 }, { 14325, 10, -4 }, { -10428, 10, -4 }, { -10405, 10, -4 }, { 4289, 10, -4 }, { 429, 10, -3 }, { -7879, 10, -4 }, { -7868, 10, -4 }, { 7133, 10, -4 }, { 7122, 10, -4 }, { -173, 10, -2 }, { -17291, 10, -4 }, { -229, 10, -3 }, { -2303, 10, -4 }, { -14519, 10, -4 }, { -14523, 10, -4 }, { 677, 10, -4 }, { 648, 10, -4 }, { 31135, 10, -4 }, { 31148, 10, -4 }, { 4768, 10, -4 }, { 4727, 10, -4 }, { 27463, 10, -4 }, { 27502, 10, -4 }, { 25557, 10, -4 }, { 25632, 10, -4 }, { 16611, 10, -4 }, { 16593, 10, -4 }, { -21594, 10, -4 }, { -21548, 10, -4 }, { -21901, 10, -4 }, { -21907, 10, -4 }, { -34623, 10, -4 }, { -34605, 10, -4 }, { 7243, 10, -4 }, { -8481, 10, -4 }, { 5565, 10, -4 }, { 7206, 10, -4 }, { -8518, 10, -4 }, { 5538, 10, -4 } }, z { { -2906, 10, -3 }, { 29035, 10, -4 }, { -19265, 10, -4 }, { 193, 10, -2 }, { 5432, 10, -4 }, { -5459, 10, -4 }, { -20492, 10, -4 }, { 20533, 10, -4 }, { -1145, 10, -3 }, { 11499, 10, -4 }, { -4889, 10, -4 }, { 4861, 10, -4 }, { 462, 10, -4 }, { -467, 10, -4 }, { 14804, 10, -4 }, { -14803, 10, -4 }, { -18174, 10, -4 }, { 1815, 10, -3 }, { -874, 10, -3 }, { 8757, 10, -4 }, { -14908, 10, -4 }, { 14931, 10, -4 }, { 2301, 10, -4 }, { -2315, 10, -4 }, { -11639, 10, -4 }, { 11662, 10, -4 }, { 116, 10, -3 }, { -1168, 10, -4 }, { -5395, 10, -4 }, { 5405, 10, -4 }, { 6857, 10, -4 }, { -6879, 10, -4 }, { -5719, 10, -4 }, { 5735, 10, -4 }, { 6244, 10, -4 }, { -6262, 10, -4 }, { 21, 10, -4 }, { -22, 10, -4 }, { 12338, 10, -4 }, { -1238, 10, -3 }, { -4903, 10, -4 }, { 4856, 10, -4 }, { 22445, 10, -4 }, { -22441, 10, -4 }, { -20578, 10, -4 }, { 20538, 10, -4 }, { -29528, 10, -4 }, { 29483, 10, -4 }, { 11881, 10, -4 }, { -11917, 10, -4 }, { -24327, 10, -4 }, { 24374, 10, -4 }, { -359, 10, -4 }, { 36, 10, -3 }, { -10608, 10, -4 }, { 10657, 10, -4 }, { 21046, 10, -4 }, { 15805, 10, -4 }, { 5003, 10, -4 }, { -21092, 10, -4 }, { -15845, 10, -4 }, { -5059, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F8B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1608249, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9278, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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-1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.68", "10 -0.53", "13 0.2", "14 0.2", "15 0.06", "16 0.06", "17 0.28", "18 0.28", "19 -0.12", "2 -0.68", "20 -0.12", "21 0.49", "22 0.49", "23 0.42", "24 0.42", "25 0.05", "26 0.05", "27 0.09", "28 0.09", "29 0.03", "3 -0.57", "30 0.03", "31 -0.15", "32 -0.15", "33 0.08", "34 0.08", "35 -0.14", "36 -0.14", "37 -0.15", "38 -0.15", "39 0.14", "4 -0.57", "40 0.14", "47 0.4", "48 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.45", "56 0.45", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.53" } }, { urn { label 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